Compare vibrational frequencies for two calculations
for C4H8O2 (1,3-Dioxolane, 2-methyl-)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
| |
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
A |
A |
|
2974 |
3047 |
-73.0 |
0.976 |
|
1.099 |
1.105 |
-0.005 |
0.995 |
|
55.14 |
12.32 |
42.82 |
4.477 |
|
|
|
|
|
| 2 |
A |
A |
|
2968 |
3037 |
-68.6 |
0.977 |
|
1.105 |
1.104 |
0.001 |
1.001 |
|
35.40 |
10.21 |
25.19 |
3.467 |
|
|
|
|
|
| 3 |
A |
A |
|
2959 |
3020 |
-60.9 |
0.980 |
|
1.104 |
1.101 |
0.003 |
1.003 |
|
28.57 |
23.83 |
4.75 |
1.199 |
|
|
|
|
|
| 4 |
A |
A |
|
2945 |
2989 |
-44.6 |
0.985 |
|
1.106 |
1.108 |
-0.002 |
0.998 |
|
59.20 |
33.02 |
26.18 |
1.793 |
|
|
|
|
|
| 5 |
A |
A |
|
2905 |
2945 |
-40.3 |
0.986 |
|
1.061 |
1.035 |
0.026 |
1.026 |
|
56.97 |
5.87 |
51.10 |
9.708 |
|
|
|
|
|
| 6 |
A |
A |
|
2896 |
2930 |
-33.9 |
0.988 |
|
1.037 |
1.060 |
-0.023 |
0.978 |
|
19.55 |
47.79 |
-28.24 |
0.409 |
|
|
|
|
|
| 7 |
A |
A |
|
2879 |
2905 |
-26.3 |
0.991 |
|
1.072 |
1.069 |
0.003 |
1.003 |
|
75.99 |
44.02 |
31.97 |
1.726 |
|
|
|
|
|
| 8 |
A |
A |
|
2855 |
2855 |
-0.3 |
1.000 |
|
1.084 |
1.086 |
-0.002 |
0.999 |
|
87.17 |
83.21 |
3.97 |
1.048 |
|
|
|
|
|
| 9 |
A |
A |
|
1519 |
1498 |
21.3 |
1.014 |
|
1.118 |
1.106 |
0.012 |
1.011 |
|
0.40 |
0.31 |
0.09 |
1.278 |
|
|
|
|
|
| 10 |
A |
A |
|
1502 |
1479 |
23.2 |
1.016 |
|
1.107 |
1.105 |
0.002 |
1.002 |
|
1.55 |
2.82 |
-1.27 |
0.548 |
|
|
|
|
|
| 11 |
A |
A |
|
1467 |
1461 |
6.1 |
1.004 |
|
1.087 |
1.051 |
0.036 |
1.034 |
|
10.96 |
4.21 |
6.75 |
2.603 |
|
|
|
|
|
| 12 |
A |
A |
|
1466 |
1458 |
7.5 |
1.005 |
|
1.066 |
1.051 |
0.015 |
1.014 |
|
5.05 |
2.04 |
3.02 |
2.479 |
|
|
|
|
|
| 13 |
A |
A |
|
1441 |
1406 |
35.1 |
1.025 |
|
1.488 |
1.597 |
-0.109 |
0.932 |
|
86.59 |
74.42 |
12.17 |
1.164 |
|
|
|
|
|
| 14 |
A |
A |
|
1394 |
1363 |
30.5 |
1.022 |
|
1.364 |
1.240 |
0.124 |
1.100 |
|
22.96 |
2.72 |
20.24 |
8.449 |
|
|
|
|
|
| 15 |
A |
A |
|
1389 |
1346 |
42.3 |
1.031 |
|
1.241 |
1.321 |
-0.080 |
0.940 |
|
5.09 |
9.89 |
-4.80 |
0.514 |
|
|
|
|
|
| 16 |
A |
A |
|
1379 |
1338 |
41.2 |
1.031 |
|
1.372 |
1.321 |
0.050 |
1.038 |
|
11.23 |
8.15 |
3.09 |
1.379 |
|
|
|
|
|
| 17 |
A |
A |
|
1332 |
1289 |
43.4 |
1.034 |
|
1.173 |
1.183 |
-0.009 |
0.992 |
|
1.40 |
1.54 |
-0.14 |
0.907 |
|
|
|
|
|
| 18 |
A |
A |
|
1241 |
1210 |
30.8 |
1.025 |
|
1.242 |
1.264 |
-0.022 |
0.983 |
|
30.80 |
18.69 |
12.12 |
1.648 |
|
|
|
|
|
| 19 |
A |
A |
|
1216 |
1184 |
32.1 |
1.027 |
|
1.160 |
1.217 |
-0.057 |
0.953 |
|
3.81 |
3.11 |
0.70 |
1.225 |
|
|
|
|
|
| 20 |
A |
A |
|
1178 |
1149 |
29.6 |
1.026 |
|
3.057 |
2.273 |
0.784 |
1.345 |
|
236.13 |
65.43 |
170.70 |
3.609 |
|
|
|
|
|
| 21 |
A |
A |
|
1155 |
1122 |
32.9 |
1.029 |
|
2.082 |
2.158 |
-0.076 |
0.965 |
|
44.21 |
56.91 |
-12.70 |
0.777 |
|
|
|
|
|
| 22 |
A |
A |
|
1128 |
1105 |
22.8 |
1.021 |
|
2.409 |
2.144 |
0.266 |
1.124 |
|
56.11 |
55.38 |
0.73 |
1.013 |
|
|
|
|
|
| 23 |
A |
A |
|
1114 |
1083 |
30.7 |
1.028 |
|
1.896 |
1.881 |
0.016 |
1.008 |
|
31.57 |
49.90 |
-18.33 |
0.633 |
|
|
|
|
|
| 24 |
A |
A |
|
1076 |
1031 |
44.8 |
1.043 |
|
2.883 |
3.637 |
-0.755 |
0.793 |
|
6.70 |
19.75 |
-13.06 |
0.339 |
|
|
|
|
|
| 25 |
A |
A |
|
1041 |
1009 |
32.0 |
1.032 |
|
3.410 |
3.390 |
0.020 |
1.006 |
|
39.90 |
40.59 |
-0.69 |
0.983 |
|
|
|
|
|
| 26 |
A |
A |
|
928 |
930 |
-1.7 |
0.998 |
|
2.406 |
2.331 |
0.075 |
1.032 |
|
14.48 |
15.23 |
-0.75 |
0.951 |
|
|
|
|
|
| 27 |
A |
A |
|
896 |
876 |
19.7 |
1.023 |
|
2.015 |
1.766 |
0.249 |
1.141 |
|
49.85 |
2.03 |
47.82 |
24.571 |
|
|
|
|
|
| 28 |
A |
A |
|
875 |
858 |
17.0 |
1.020 |
|
1.641 |
2.187 |
-0.546 |
0.751 |
|
8.69 |
47.37 |
-38.68 |
0.183 |
|
|
|
|
|
| 29 |
A |
A |
|
833 |
813 |
20.1 |
1.025 |
|
2.775 |
2.763 |
0.012 |
1.004 |
|
5.67 |
10.90 |
-5.23 |
0.520 |
|
|
|
|
|
| 30 |
A |
A |
|
693 |
668 |
25.1 |
1.038 |
|
4.877 |
5.591 |
-0.715 |
0.872 |
|
2.86 |
1.68 |
1.18 |
1.704 |
|
|
|
|
|
| 31 |
A |
A |
|
661 |
625 |
35.7 |
1.057 |
|
2.451 |
2.386 |
0.065 |
1.027 |
|
5.03 |
3.54 |
1.49 |
1.421 |
|
|
|
|
|
| 32 |
A |
A |
|
482 |
482 |
0.5 |
1.001 |
|
2.810 |
2.789 |
0.021 |
1.008 |
|
7.51 |
6.74 |
0.77 |
1.115 |
|
|
|
|
|
| 33 |
A |
A |
|
324 |
323 |
0.9 |
1.003 |
|
2.793 |
2.776 |
0.017 |
1.006 |
|
5.43 |
5.79 |
-0.36 |
0.937 |
|
|
|
|
|
| 34 |
A |
A |
|
229 |
245 |
-15.3 |
0.938 |
|
1.113 |
1.425 |
-0.312 |
0.781 |
|
0.16 |
0.91 |
-0.76 |
0.174 |
|
|
|
|
|
| 35 |
A |
A |
|
193 |
226 |
-33.5 |
0.852 |
|
1.958 |
1.386 |
0.573 |
1.413 |
|
3.77 |
2.16 |
1.61 |
1.743 |
|
|
|
|
|
| 36 |
A |
A |
|
56 |
53 |
3.5 |
1.066 |
|
2.797 |
2.937 |
-0.140 |
0.952 |
|
6.99 |
6.65 |
0.33 |
1.050 |
|
|
|
|
|
| scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.